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WIREs Comput Mol Sci
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Molecular and Statistical Mechanics

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Correct electrostatic treatment of noncovalent interactions: the importance of polarization

Overview
Timothy Clark, Peter Politzer, Jane S. Murray
Published Online: Dec 01 2014
DOI:10.1002/wcms.1210

Abstract Full article on Wiley Online Library:   HTML | PDF
Direct methods for computing single‐molecule entropies from molecular simulations

Advanced Review
Dimas Suárez, Natalia Díaz
Published Online: Jul 25 2014
DOI:10.1002/wcms.1195

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics out of equilibrium: mechanics and measurables

Advanced Review
Rigoberto Hernandez, Alexander V. Popov
Published Online: Jul 15 2014
DOI:10.1002/wcms.1190

Abstract Full article on Wiley Online Library:   HTML | PDF
Computing protein dynamics from protein structure with elastic network models

Advanced Review
Ugo Bastolla
Published Online: Apr 18 2014
DOI:10.1002/wcms.1186

Abstract Full article on Wiley Online Library:   HTML | PDF
Predicting enzymatic reactivity: from theory to design

Advanced Review
Katarzyna Świderek, Iñaki Tuñón, Vicent Moliner
Published Online: Oct 08 2013
DOI:10.1002/wcms.1173

Abstract Full article on Wiley Online Library:   HTML | PDF
Insights into the binding of intrinsically disordered proteins from molecular dynamics simulation

Advanced Review
Christopher M. Baker, Robert B. Best
Published Online: Aug 27 2013
DOI:10.1002/wcms.1167

Abstract Full article on Wiley Online Library:   HTML | PDF
The power of coarse graining in biomolecular simulations

Advanced Review
Helgi I. Ingólfsson, Cesar A. Lopez, Jaakko J. Uusitalo, Djurre H. de Jong, Srinivasa M. Gopal, Xavier Periole, Siewert J. Marrink
Published Online: Aug 27 2013
DOI:10.1002/wcms.1169

Abstract Full article on Wiley Online Library:   HTML | PDF
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Advanced Review
Georg Jansen
Published Online: Aug 22 2013
DOI:10.1002/wcms.1164

Abstract Full article on Wiley Online Library:   HTML | PDF
Frontiers in free‐energy calculations of biological systems

Advanced Review
Christophe Chipot
Published Online: Jun 06 2013
DOI:10.1002/wcms.1157

Abstract Full article on Wiley Online Library:   HTML | PDF
Coarse‐grained methods for polymeric materials: enthalpy‐ and entropy‐driven models

Overview
Paola Carbone, Carlos Avendaño
Published Online: May 10 2013
DOI:10.1002/wcms.1149

Abstract Full article on Wiley Online Library:   HTML | PDF
The description of electronic processes inside proteins from Car–Parrinello molecular dynamics: chemical transformations

Overview
Carme Rovira
Published Online: May 03 2013
DOI:10.1002/wcms.1153

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput molecular dynamics simulations: toward a dynamic view of macromolecular structure

Overview
Adam Hospital, Josep Ll Gelpi
Published Online: Feb 07 2013
DOI:10.1002/wcms.1142

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic simulations of nucleosomes

Overview
Mithun Biswas, Jörg Langowski, Thomas C. Bishop
Published Online: Jan 31 2013
DOI:10.1002/wcms.1139

Abstract Full article on Wiley Online Library:   HTML | PDF
Proteins in the gas phase

Advanced Review
Tim Meyer, Valérie Gabelica, Helmut Grubmüller, Modesto Orozco
Published Online: Nov 29 2012
DOI:10.1002/wcms.1130

Abstract Full article on Wiley Online Library:   HTML | PDF
Predictions of protein–RNA interactions

Advanced Review
Davide Cirillo, Federico Agostini, Gian Gaetano Tartaglia
Published Online: Sep 25 2012
DOI:10.1002/wcms.1119

Abstract Full article on Wiley Online Library:   HTML | PDF
Resonance energy flow dynamics of coherently delocalized excitons in biological and macromolecular systems: Recent theoretical advances and open issues

Advanced Review
Seogjoo Jang, Yuan‐Chung Cheng
Published Online: Aug 08 2012
DOI:10.1002/wcms.1111

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent successes in coarse‐grained modeling of DNA

Advanced Review
Davit A. Potoyan, Alexey Savelyev, Garegin A. Papoian
Published Online: Aug 08 2012
DOI:10.1002/wcms.1114

Abstract Full article on Wiley Online Library:   HTML | PDF
Coarse‐grained models of water

Overview
Leonardo Darré, Matías R. Machado, Sergio Pantano
Published Online: Jun 06 2012
DOI:10.1002/wcms.1097

Abstract Full article on Wiley Online Library:   HTML | PDF
Synergistic use of NMR and MD simulations to study the structural heterogeneity of proteins

Overview
Santiago Esteban‐Martín, Robert Bryn Fenwick, Xavier Salvatella
Published Online: Apr 18 2012
DOI:10.1002/wcms.1093

Abstract Full article on Wiley Online Library:   HTML | PDF
Optimization of protein models

Advanced Review
Dominik Gront, Sebastian Kmiecik, Maciej Blaszczyk, Dariusz Ekonomiuk, Andrzej Koliński
Published Online: Mar 29 2012
DOI:10.1002/wcms.1090

Abstract Full article on Wiley Online Library:   HTML | PDF
Electron transfer in DNA

Advanced Review
Khatcharin Siriwong, Alexander A. Voityuk
Published Online: Mar 29 2012
DOI:10.1002/wcms.1102

Abstract Full article on Wiley Online Library:   HTML | PDF
New advances in metadynamics

Overview
Ludovico Sutto, Simone Marsili, Francesco Luigi Gervasio
Published Online: Mar 29 2012
DOI:10.1002/wcms.1103

Abstract Full article on Wiley Online Library:   HTML | PDF
Essential dynamics: foundation and applications

Overview
Isabella Daidone, Andrea Amadei
Published Online: Feb 29 2012
DOI:10.1002/wcms.1099

Abstract Full article on Wiley Online Library:   HTML | PDF
Carbohydrate force fields

Advanced Review
B. Lachele Foley, Matthew B. Tessier, Robert J. Woods
Published Online: Oct 31 2011
DOI:10.1002/wcms.89

Abstract Full article on Wiley Online Library:   HTML | PDF
Next challenges in protein–protein docking: from proteome to interactome and beyond

Overview
Adrien S.J. Melquiond, Ezgi Karaca, Panagiotis L. Kastritis, Alexandre M.J.J. Bonvin
Published Online: Sep 28 2011
DOI:10.1002/wcms.91

Abstract Full article on Wiley Online Library:   HTML | PDF
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